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Dy2CdHg3

Alexandria ALEX

Alex-ID: agm005609202 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Dy2CdHg3
Alex-ID
agm005609202
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
293.04
ų
Cell a
5.1375
Å
Cell b
6.3260
Å
Cell c
9.0166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2CdHg3
Dy
4.00 · 33.3%
Cd
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.3771
eV/atom
Corrected total energy
-26.9534
eV
Raw total energy
-26.9534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
5.4852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Dy2CdHg3

Computed at

2023-08-07 09:33:27.021908

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005609202).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005609202
data_agm005609202
_cell_length_a     5.13749
_cell_length_b     6.32601
_cell_length_c     9.01660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.03784
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.50000 0.71753 0.83769 1.00000
  Dy2 Dy 0.50000 0.21753 0.16231 1.00000
  Dy3 Dy 0.00000 0.28437 0.67136 1.00000
  Dy4 Dy 0.00000 0.78437 0.32864 1.00000
  Cd1 Cd 0.50000 0.50799 0.49303 1.00000
  Cd2 Cd 0.50000 0.00799 0.50697 1.00000
  Hg1 Hg 0.00000 0.49264 0.00623 1.00000
  Hg2 Hg 0.00000 0.99264 0.99377 1.00000
  Hg3 Hg 0.50000 0.71632 0.17110 1.00000
  Hg4 Hg 0.50000 0.21632 0.82890 1.00000
  Hg5 Hg 0.00000 0.28115 0.33883 1.00000
  Hg6 Hg 0.00000 0.78115 0.66117 1.00000
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